Compound Detail
CHEMBL5401408
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CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5401408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KABPCFNSSWBNDD-PJZIFHIWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
2.46
ALogP
9
HBA
3
HBD
142.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.74 | 5.575 | 1834.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 1834.0 | nM | 5.74 | Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay | 36577036 |
| Bromodomain-containing protein 4 | IC50 | = | 3875.0 | nM | 5.41 | Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay | 36577036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36577036 | 10.1021/acs.jmedchem.2c01770 | Bromodomain-containing protein 3 | 2 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | Bromodomain-containing protein 4 | 2 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | LNCaP | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | Unchecked | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | DU-145 | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | PC-3 | 1 |
| 36577036 | 10.1021/acs.jmedchem.2c01770 | HFF | 1 |
Data from ChEMBL 36 via Core Engine